USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -150:sc= 0.0157 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 162:sc= 0.066 (180deg=-0.132) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.94! C(o=-2.9!,f=-7.2!) USER MOD Single : A 10 ASN :FLIP amide:sc= 0.787 F(o=-0.91,f=0.79) USER MOD Single : A 12 THR OG1 : rot 66:sc= 0.596 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.423 -0.885 5.574 1.00 0.00 N ATOM 2 CA LYS A 1 -15.698 -0.895 4.113 1.00 0.00 C ATOM 3 C LYS A 1 -14.512 -1.449 3.331 1.00 0.00 C ATOM 4 O LYS A 1 -13.507 -1.855 3.914 1.00 0.00 O ATOM 5 CB LYS A 1 -16.004 0.534 3.662 1.00 0.00 C ATOM 6 CG LYS A 1 -17.225 0.639 2.764 1.00 0.00 C ATOM 7 CD LYS A 1 -16.914 1.401 1.485 1.00 0.00 C ATOM 8 CE LYS A 1 -18.152 1.563 0.619 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.815 2.040 -0.750 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.314 -1.006 6.096 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.775 -1.663 5.811 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.987 0.021 5.839 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.553 -1.542 3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.155 1.159 4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -15.138 0.932 3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.582 -0.360 2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.030 1.141 3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.512 2.383 1.734 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.143 0.873 0.924 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.675 0.609 0.552 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.835 2.269 1.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -18.613 1.851 -1.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.626 3.062 -0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.970 1.540 -1.094 1.00 0.00 H new ATOM 25 N TRP A 2 -14.638 -1.460 2.008 1.00 0.00 N ATOM 26 CA TRP A 2 -13.576 -1.962 1.143 1.00 0.00 C ATOM 27 C TRP A 2 -12.641 -0.835 0.722 1.00 0.00 C ATOM 28 O TRP A 2 -11.647 -1.065 0.034 1.00 0.00 O ATOM 29 CB TRP A 2 -14.173 -2.643 -0.093 1.00 0.00 C ATOM 30 CG TRP A 2 -14.664 -1.680 -1.134 1.00 0.00 C ATOM 31 CD1 TRP A 2 -15.881 -1.062 -1.172 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.948 -1.228 -2.291 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.965 -0.254 -2.281 1.00 0.00 N ATOM 34 CE2 TRP A 2 -14.791 -0.339 -2.983 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.676 -1.488 -2.807 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -14.402 0.288 -4.164 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -12.290 -0.864 -3.979 1.00 0.00 C ATOM 38 CH2 TRP A 2 -13.151 0.015 -4.646 1.00 0.00 C ATOM 0 H TRP A 2 -15.465 -1.127 1.511 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.998 -2.695 1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.420 -3.293 -0.538 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -15.000 -3.281 0.218 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.663 -1.189 -0.438 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.770 0.316 -2.539 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.005 -2.165 -2.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.065 0.966 -4.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.309 -1.058 -4.386 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.821 0.487 -5.560 1.00 0.00 H new ATOM 49 N ALA A 3 -12.964 0.383 1.141 1.00 0.00 N ATOM 50 CA ALA A 3 -12.151 1.545 0.805 1.00 0.00 C ATOM 51 C ALA A 3 -10.909 1.626 1.686 1.00 0.00 C ATOM 52 O ALA A 3 -10.358 2.707 1.895 1.00 0.00 O ATOM 53 CB ALA A 3 -12.972 2.819 0.931 1.00 0.00 C ATOM 0 H ALA A 3 -13.782 0.591 1.713 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.823 1.437 -0.229 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -12.351 3.678 0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.823 2.772 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.331 2.921 1.955 1.00 0.00 H new ATOM 59 N SER A 4 -10.467 0.480 2.201 1.00 0.00 N ATOM 60 CA SER A 4 -9.287 0.444 3.055 1.00 0.00 C ATOM 61 C SER A 4 -8.334 -0.672 2.647 1.00 0.00 C ATOM 62 O SER A 4 -7.428 -1.032 3.399 1.00 0.00 O ATOM 63 CB SER A 4 -9.685 0.285 4.521 1.00 0.00 C ATOM 64 OG SER A 4 -10.907 0.948 4.795 1.00 0.00 O ATOM 0 H SER A 4 -10.905 -0.427 2.042 1.00 0.00 H new ATOM 0 HA SER A 4 -8.767 1.394 2.931 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.781 -0.774 4.762 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.899 0.687 5.160 1.00 0.00 H new ATOM 0 HG SER A 4 -11.139 0.829 5.740 1.00 0.00 H new ATOM 70 N LEU A 5 -8.526 -1.199 1.445 1.00 0.00 N ATOM 71 CA LEU A 5 -7.660 -2.256 0.935 1.00 0.00 C ATOM 72 C LEU A 5 -6.621 -1.662 -0.004 1.00 0.00 C ATOM 73 O LEU A 5 -5.573 -2.259 -0.253 1.00 0.00 O ATOM 74 CB LEU A 5 -8.470 -3.343 0.220 1.00 0.00 C ATOM 75 CG LEU A 5 -9.329 -2.867 -0.952 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.529 -2.886 -2.245 1.00 0.00 C ATOM 77 CD2 LEU A 5 -10.569 -3.738 -1.080 1.00 0.00 C ATOM 0 H LEU A 5 -9.269 -0.914 0.807 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.154 -2.723 1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.780 -4.104 -0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.120 -3.826 0.950 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.641 -1.840 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.158 -2.544 -3.067 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.667 -2.226 -2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.188 -3.901 -2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.173 -3.390 -1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.271 -4.772 -1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.153 -3.677 -0.162 1.00 0.00 H new ATOM 89 N TRP A 6 -6.916 -0.467 -0.508 1.00 0.00 N ATOM 90 CA TRP A 6 -6.007 0.234 -1.403 1.00 0.00 C ATOM 91 C TRP A 6 -5.030 1.075 -0.590 1.00 0.00 C ATOM 92 O TRP A 6 -3.938 1.407 -1.052 1.00 0.00 O ATOM 93 CB TRP A 6 -6.793 1.124 -2.376 1.00 0.00 C ATOM 94 CG TRP A 6 -7.109 2.487 -1.828 1.00 0.00 C ATOM 95 CD1 TRP A 6 -8.236 2.859 -1.154 1.00 0.00 C ATOM 96 CD2 TRP A 6 -6.285 3.657 -1.908 1.00 0.00 C ATOM 97 NE1 TRP A 6 -8.164 4.188 -0.810 1.00 0.00 N ATOM 98 CE2 TRP A 6 -6.975 4.700 -1.262 1.00 0.00 C ATOM 99 CE3 TRP A 6 -5.029 3.923 -2.463 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -6.452 5.986 -1.155 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.511 5.200 -2.356 1.00 0.00 C ATOM 102 CH2 TRP A 6 -5.221 6.217 -1.706 1.00 0.00 C ATOM 0 H TRP A 6 -7.781 0.036 -0.310 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.448 -0.500 -1.984 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.219 1.236 -3.296 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -7.725 0.624 -2.640 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -9.064 2.205 -0.924 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.879 4.708 -0.301 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.474 3.145 -2.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.998 6.772 -0.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.542 5.417 -2.781 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.788 7.204 -1.638 1.00 0.00 H new ATOM 113 N ASN A 7 -5.449 1.416 0.626 1.00 0.00 N ATOM 114 CA ASN A 7 -4.642 2.224 1.532 1.00 0.00 C ATOM 115 C ASN A 7 -3.254 1.630 1.721 1.00 0.00 C ATOM 116 O ASN A 7 -2.294 2.347 1.999 1.00 0.00 O ATOM 117 CB ASN A 7 -5.340 2.339 2.887 1.00 0.00 C ATOM 118 CG ASN A 7 -6.461 3.358 2.874 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.639 3.007 2.908 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.095 4.629 2.824 1.00 0.00 N ATOM 0 H ASN A 7 -6.354 1.141 1.008 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.530 3.214 1.089 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.741 1.366 3.170 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.609 2.616 3.647 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.803 5.363 2.812 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.105 4.874 2.797 1.00 0.00 H new ATOM 127 N TRP A 8 -3.159 0.317 1.574 1.00 0.00 N ATOM 128 CA TRP A 8 -1.890 -0.381 1.736 1.00 0.00 C ATOM 129 C TRP A 8 -1.324 -0.808 0.385 1.00 0.00 C ATOM 130 O TRP A 8 -0.113 -0.972 0.235 1.00 0.00 O ATOM 131 CB TRP A 8 -2.071 -1.591 2.659 1.00 0.00 C ATOM 132 CG TRP A 8 -2.235 -2.890 1.932 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.404 -3.463 1.530 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.190 -3.772 1.523 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.149 -4.656 0.894 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.794 -4.866 0.878 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.199 -3.740 1.640 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.052 -5.921 0.351 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.934 -4.782 1.119 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.309 -5.862 0.481 1.00 0.00 C ATOM 0 H TRP A 8 -3.946 -0.289 1.342 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.174 0.303 2.193 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.208 -1.663 3.321 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.944 -1.427 3.290 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.386 -3.043 1.687 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.852 -5.281 0.499 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.690 -2.913 2.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.533 -6.754 -0.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.011 -4.766 1.204 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.914 -6.664 0.084 1.00 0.00 H new ATOM 151 N PHE A 9 -2.204 -0.986 -0.594 1.00 0.00 N ATOM 152 CA PHE A 9 -1.783 -1.390 -1.929 1.00 0.00 C ATOM 153 C PHE A 9 -0.879 -0.330 -2.544 1.00 0.00 C ATOM 154 O PHE A 9 -0.036 -0.631 -3.390 1.00 0.00 O ATOM 155 CB PHE A 9 -2.999 -1.628 -2.823 1.00 0.00 C ATOM 156 CG PHE A 9 -3.023 -2.989 -3.456 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.590 -4.065 -2.792 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.482 -3.193 -4.716 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.617 -5.319 -3.372 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.506 -4.445 -5.301 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.074 -5.509 -4.627 1.00 0.00 C ATOM 0 H PHE A 9 -3.210 -0.857 -0.488 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.223 -2.322 -1.846 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.905 -1.495 -2.232 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.016 -0.871 -3.607 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.016 -3.922 -1.810 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.037 -2.364 -5.246 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.062 -6.149 -2.844 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.082 -4.591 -6.283 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.093 -6.489 -5.082 1.00 0.00 H new ATOM 171 N ASN A 10 -1.055 0.912 -2.103 1.00 0.00 N ATOM 172 CA ASN A 10 -0.250 2.020 -2.598 1.00 0.00 C ATOM 173 C ASN A 10 1.023 2.160 -1.773 1.00 0.00 C ATOM 174 O ASN A 10 1.931 2.911 -2.130 1.00 0.00 O ATOM 175 CB ASN A 10 -1.051 3.325 -2.558 1.00 0.00 C ATOM 176 CG ASN A 10 -1.330 3.792 -1.142 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.356 4.460 -0.535 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 -2.411 3.559 -0.601 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.749 1.175 -1.403 1.00 0.00 H new ATOM 0 HA ASN A 10 0.024 1.811 -3.632 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.502 4.101 -3.092 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.996 3.184 -3.083 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.132 3.042 -1.104 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.586 3.883 0.350 1.00 0.00 H new ATOM 185 N ILE A 11 1.077 1.425 -0.667 1.00 0.00 N ATOM 186 CA ILE A 11 2.232 1.453 0.221 1.00 0.00 C ATOM 187 C ILE A 11 3.319 0.503 -0.266 1.00 0.00 C ATOM 188 O ILE A 11 4.503 0.727 -0.027 1.00 0.00 O ATOM 189 CB ILE A 11 1.842 1.076 1.664 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.648 1.918 2.126 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.028 1.261 2.601 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.285 1.716 3.584 1.00 0.00 C ATOM 0 H ILE A 11 0.330 0.800 -0.364 1.00 0.00 H new ATOM 0 HA ILE A 11 2.614 2.474 0.213 1.00 0.00 H new ATOM 0 HB ILE A 11 1.552 0.025 1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.872 2.972 1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.217 1.675 1.509 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.736 0.991 3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.850 0.622 2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.348 2.303 2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.569 2.345 3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.028 0.670 3.754 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.134 1.987 4.211 1.00 0.00 H new ATOM 204 N THR A 12 2.910 -0.559 -0.953 1.00 0.00 N ATOM 205 CA THR A 12 3.852 -1.545 -1.474 1.00 0.00 C ATOM 206 C THR A 12 4.777 -0.934 -2.524 1.00 0.00 C ATOM 207 O THR A 12 5.659 -1.611 -3.053 1.00 0.00 O ATOM 208 CB THR A 12 3.118 -2.747 -2.096 1.00 0.00 C ATOM 209 OG1 THR A 12 1.712 -2.480 -2.165 1.00 0.00 O ATOM 210 CG2 THR A 12 3.359 -4.009 -1.282 1.00 0.00 C ATOM 0 H THR A 12 1.932 -0.759 -1.162 1.00 0.00 H new ATOM 0 HA THR A 12 4.447 -1.885 -0.627 1.00 0.00 H new ATOM 0 HB THR A 12 3.509 -2.902 -3.102 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.548 -1.749 -2.797 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.830 -4.844 -1.741 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.427 -4.226 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.993 -3.862 -0.266 1.00 0.00 H new ATOM 218 N ASN A 13 4.569 0.344 -2.824 1.00 0.00 N ATOM 219 CA ASN A 13 5.385 1.039 -3.814 1.00 0.00 C ATOM 220 C ASN A 13 6.583 1.723 -3.159 1.00 0.00 C ATOM 221 O ASN A 13 7.705 1.633 -3.658 1.00 0.00 O ATOM 222 CB ASN A 13 4.542 2.069 -4.568 1.00 0.00 C ATOM 223 CG ASN A 13 3.809 1.463 -5.749 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.153 1.718 -6.904 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.792 0.657 -5.466 1.00 0.00 N ATOM 0 H ASN A 13 3.843 0.919 -2.396 1.00 0.00 H new ATOM 0 HA ASN A 13 5.759 0.298 -4.520 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.819 2.513 -3.884 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.186 2.875 -4.919 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.261 0.221 -6.220 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.542 0.474 -4.494 1.00 0.00 H new ATOM 232 N TRP A 14 6.342 2.404 -2.041 1.00 0.00 N ATOM 233 CA TRP A 14 7.413 3.096 -1.330 1.00 0.00 C ATOM 234 C TRP A 14 7.962 2.234 -0.200 1.00 0.00 C ATOM 235 O TRP A 14 9.173 2.172 0.009 1.00 0.00 O ATOM 236 CB TRP A 14 6.939 4.448 -0.781 1.00 0.00 C ATOM 237 CG TRP A 14 5.534 4.451 -0.257 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.385 4.385 -0.989 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.131 4.550 1.114 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.293 4.428 -0.160 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.724 4.531 1.137 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.823 4.649 2.324 1.00 0.00 C ATOM 243 CZ2 TRP A 14 2.997 4.609 2.322 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.101 4.726 3.500 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.700 4.706 3.492 1.00 0.00 C ATOM 0 H TRP A 14 5.421 2.491 -1.611 1.00 0.00 H new ATOM 0 HA TRP A 14 8.212 3.282 -2.048 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.612 4.756 0.019 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.020 5.195 -1.571 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.341 4.310 -2.065 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.319 4.390 -0.460 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.903 4.665 2.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.917 4.593 2.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.626 4.803 4.441 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.164 4.768 4.428 1.00 0.00 H new ATOM 256 N LEU A 15 7.069 1.562 0.522 1.00 0.00 N ATOM 257 CA LEU A 15 7.482 0.696 1.619 1.00 0.00 C ATOM 258 C LEU A 15 8.469 -0.349 1.111 1.00 0.00 C ATOM 259 O LEU A 15 9.416 -0.717 1.806 1.00 0.00 O ATOM 260 CB LEU A 15 6.261 0.029 2.271 1.00 0.00 C ATOM 261 CG LEU A 15 5.976 -1.412 1.841 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.774 -2.391 2.687 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.490 -1.717 1.941 1.00 0.00 C ATOM 0 H LEU A 15 6.062 1.601 0.368 1.00 0.00 H new ATOM 0 HA LEU A 15 7.977 1.300 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.397 0.045 3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.381 0.634 2.052 1.00 0.00 H new ATOM 0 HG LEU A 15 6.283 -1.524 0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.558 -3.410 2.366 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.839 -2.191 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.499 -2.275 3.735 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.308 -2.746 1.631 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.160 -1.585 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.935 -1.039 1.292 1.00 0.00 H new ATOM 275 N TRP A 16 8.246 -0.808 -0.118 1.00 0.00 N ATOM 276 CA TRP A 16 9.122 -1.793 -0.736 1.00 0.00 C ATOM 277 C TRP A 16 10.503 -1.189 -0.948 1.00 0.00 C ATOM 278 O TRP A 16 11.521 -1.872 -0.842 1.00 0.00 O ATOM 279 CB TRP A 16 8.538 -2.260 -2.071 1.00 0.00 C ATOM 280 CG TRP A 16 8.419 -3.749 -2.181 1.00 0.00 C ATOM 281 CD1 TRP A 16 9.037 -4.553 -3.093 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.630 -4.611 -1.352 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.685 -5.864 -2.881 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.822 -5.926 -1.818 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.783 -4.400 -0.260 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.197 -7.023 -1.230 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.163 -5.490 0.322 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.373 -6.787 -0.163 1.00 0.00 C ATOM 0 H TRP A 16 7.465 -0.512 -0.704 1.00 0.00 H new ATOM 0 HA TRP A 16 9.208 -2.656 -0.076 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.553 -1.814 -2.204 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.166 -1.892 -2.882 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.705 -4.209 -3.869 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.013 -6.661 -3.426 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.616 -3.404 0.122 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.357 -8.024 -1.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.505 -5.339 1.165 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.875 -7.618 0.315 1.00 0.00 H new ATOM 299 N TYR A 17 10.520 0.110 -1.231 1.00 0.00 N ATOM 300 CA TYR A 17 11.763 0.837 -1.442 1.00 0.00 C ATOM 301 C TYR A 17 12.513 0.975 -0.120 1.00 0.00 C ATOM 302 O TYR A 17 13.744 1.025 -0.090 1.00 0.00 O ATOM 303 CB TYR A 17 11.463 2.218 -2.046 1.00 0.00 C ATOM 304 CG TYR A 17 12.341 3.335 -1.522 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.617 3.542 -2.033 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.893 4.182 -0.516 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.420 4.561 -1.557 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.690 5.203 -0.034 1.00 0.00 C ATOM 309 CZ TYR A 17 13.952 5.388 -0.558 1.00 0.00 C ATOM 310 OH TYR A 17 14.750 6.404 -0.081 1.00 0.00 O ATOM 0 H TYR A 17 9.680 0.682 -1.319 1.00 0.00 H new ATOM 0 HA TYR A 17 12.393 0.285 -2.140 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.577 2.160 -3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.421 2.469 -1.848 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.987 2.896 -2.815 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.905 4.040 -0.104 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.409 4.709 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.326 5.852 0.749 1.00 0.00 H new ATOM 0 HH TYR A 17 14.271 6.894 0.620 1.00 0.00 H new ATOM 320 N ILE A 18 11.755 1.029 0.972 1.00 0.00 N ATOM 321 CA ILE A 18 12.329 1.154 2.305 1.00 0.00 C ATOM 322 C ILE A 18 12.921 -0.172 2.770 1.00 0.00 C ATOM 323 O ILE A 18 13.970 -0.203 3.414 1.00 0.00 O ATOM 324 CB ILE A 18 11.272 1.620 3.326 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.589 2.900 2.839 1.00 0.00 C ATOM 326 CG2 ILE A 18 11.909 1.840 4.690 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.222 3.125 3.447 1.00 0.00 C ATOM 0 H ILE A 18 10.736 0.988 0.957 1.00 0.00 H new ATOM 0 HA ILE A 18 13.120 1.901 2.245 1.00 0.00 H new ATOM 0 HB ILE A 18 10.516 0.840 3.422 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.226 3.753 3.072 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.493 2.861 1.754 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.148 2.169 5.398 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.351 0.907 5.040 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.684 2.602 4.611 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.798 4.050 3.056 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.569 2.290 3.192 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.313 3.197 4.531 1.00 0.00 H new ATOM 339 N LYS A 19 12.241 -1.264 2.436 1.00 0.00 N ATOM 340 CA LYS A 19 12.697 -2.596 2.814 1.00 0.00 C ATOM 341 C LYS A 19 13.770 -3.094 1.853 1.00 0.00 C ATOM 342 O LYS A 19 14.713 -3.766 2.321 1.00 0.00 O ATOM 343 CB LYS A 19 11.520 -3.575 2.833 1.00 0.00 C ATOM 344 CG LYS A 19 11.232 -4.154 4.209 1.00 0.00 C ATOM 345 CD LYS A 19 10.729 -5.586 4.114 1.00 0.00 C ATOM 346 CE LYS A 19 9.287 -5.701 4.581 1.00 0.00 C ATOM 347 NZ LYS A 19 8.796 -7.110 4.529 1.00 0.00 N ATOM 0 H LYS A 19 11.371 -1.252 1.904 1.00 0.00 H new ATOM 0 HA LYS A 19 13.127 -2.536 3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.628 -3.065 2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.726 -4.391 2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.138 -4.124 4.815 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.489 -3.539 4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.808 -5.933 3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.362 -6.236 4.719 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.205 -5.325 5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.652 -5.072 3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.809 -7.146 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.851 -7.461 3.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.386 -7.706 5.144 1.00 0.00 H new HETATM 361 N NH2 A 20 13.935 -2.475 0.689 1.00 0.00 N TER 364 NH2 A 20